Mol:FL1CACGS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 34 0 0 0 0 0 0 0 0999 V2000 | + | 32 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.9924 0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9924 0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9924 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9924 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4384 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4384 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1156 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1156 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1156 0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1156 0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4384 0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4384 0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6693 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6693 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2219 -0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2219 -0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7732 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7732 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3233 -0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3233 -0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8617 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8617 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4001 -0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4001 -0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4001 0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4001 0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8617 0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8617 0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3233 0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3233 0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6693 -1.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6693 -1.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4384 -1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4384 -1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5461 0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5461 0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9383 0.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9383 0.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9383 -0.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9383 -0.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6693 0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6693 0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5512 0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5512 0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2050 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2050 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7064 0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7064 0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1867 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1867 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5749 0.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5749 0.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0842 0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0842 0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9383 0.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9383 0.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7447 0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7447 0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4207 -0.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4207 -0.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1312 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1312 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9281 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9281 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
| − | 7 16 2 0 0 0 0 | + | 7 16 2 0 0 0 0 |
| − | 3 17 1 0 0 0 0 | + | 3 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
| − | 12 20 1 0 0 0 0 | + | 12 20 1 0 0 0 0 |
| − | 5 21 1 0 0 0 0 | + | 5 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 18 1 0 0 0 0 | + | 25 18 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 33 -5.3459 3.5984 | + | M SBV 1 33 -5.3459 3.5984 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CACGS0002 | + | ID FL1CACGS0002 |
| − | KNApSAcK_ID C00007915 | + | KNApSAcK_ID C00007915 |
| − | NAME 3,4,2',4',6'-Pentahydroxychalcone 4'-glucoside | + | NAME 3,4,2',4',6'-Pentahydroxychalcone 4'-glucoside |
| − | CAS_RN 123537-97-3 | + | CAS_RN 123537-97-3 |
| − | FORMULA C21H22O11 | + | FORMULA C21H22O11 |
| − | EXACTMASS 450.116211546 | + | EXACTMASS 450.116211546 |
| − | AVERAGEMASS 450.39278 | + | AVERAGEMASS 450.39278 |
| − | SMILES c(c(O)1)(O)ccc(C=CC(c(c3O)c(cc(c3)OC(O2)C(O)C(O)C(O)C2CO)O)=O)c1 | + | SMILES c(c(O)1)(O)ccc(C=CC(c(c3O)c(cc(c3)OC(O2)C(O)C(O)C(O)C2CO)O)=O)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 34 0 0 0 0 0 0 0 0999 V2000
-0.9924 0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1156 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1156 0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6693 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 -0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7732 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 -0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8617 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4001 -0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4001 0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8617 0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6693 -1.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 -1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5461 0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9383 0.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9383 -0.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6693 0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5512 0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7064 0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1867 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5749 0.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0842 0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9383 0.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7447 0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4207 -0.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1312 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9281 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 10 1 0 0 0 0
7 16 2 0 0 0 0
3 17 1 0 0 0 0
1 18 1 0 0 0 0
13 19 1 0 0 0 0
12 20 1 0 0 0 0
5 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 18 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 33
M SMT 1 ^CH2OH
M SBV 1 33 -5.3459 3.5984
S SKP 8
ID FL1CACGS0002
KNApSAcK_ID C00007915
NAME 3,4,2',4',6'-Pentahydroxychalcone 4'-glucoside
CAS_RN 123537-97-3
FORMULA C21H22O11
EXACTMASS 450.116211546
AVERAGEMASS 450.39278
SMILES c(c(O)1)(O)ccc(C=CC(c(c3O)c(cc(c3)OC(O2)C(O)C(O)C(O)C2CO)O)=O)c1
M END
